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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ITD ITD '. ' non-polymer 61 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ITD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ITD C3 C CH3 0.000 0.000 0.000 0.000
ITD H3 H H 0.000 -0.183 0.156 -1.032
ITD H3A H H 0.000 -0.437 0.788 0.558
ITD H3B H H 0.000 1.045 -0.017 0.174
ITD C2 C CT 0.000 -0.612 -1.334 0.433
ITD C1 C CH3 0.000 0.016 -2.490 -0.349
ITD H1B H H 0.000 -0.139 -2.342 -1.386
ITD H1A H H 0.000 1.056 -2.527 -0.150
ITD H1 H H 0.000 -0.432 -3.403 -0.053
ITD C6 C CH2 0.000 -2.138 -1.319 0.238
ITD H6 H H 0.000 -2.479 -2.132 -0.407
ITD H6A H H 0.000 -2.493 -0.366 -0.160
ITD N2 N NR5 0.000 -2.673 -1.516 1.610
ITD C4 C CR5 0.000 -1.608 -1.626 2.457
ITD N1 N N 0.000 -0.441 -1.535 1.875
ITD C7 C CR5 0.000 -3.916 -1.609 2.205
ITD C5 C CR15 0.000 -3.986 -1.792 3.506
ITD H5 H H 0.000 -4.883 -1.882 4.106
ITD S1 S S2 0.000 -2.310 -1.858 4.073
ITD C8 C CH2 0.000 -5.171 -1.502 1.378
ITD H8 H H 0.000 -6.022 -1.861 1.961
ITD H8A H H 0.000 -5.065 -2.111 0.478
ITD S2 S S2 0.000 -5.442 0.225 0.912
ITD C9 C C 0.000 -7.004 0.084 0.108
ITD N4 N N 0.000 -7.626 1.155 -0.301
ITD C16 C CH1 0.000 -6.976 2.465 -0.198
ITD H16 H H 0.000 -6.017 2.358 0.328
ITD C21 C CH2 0.000 -7.880 3.422 0.581
ITD H21 H H 0.000 -8.056 3.022 1.582
ITD H21A H H 0.000 -8.833 3.528 0.060
ITD C20 C CH2 0.000 -7.201 4.789 0.689
ITD H20 H H 0.000 -6.249 4.682 1.212
ITD H20A H H 0.000 -7.846 5.472 1.246
ITD C19 C CH2 0.000 -6.954 5.348 -0.714
ITD H19 H H 0.000 -6.471 6.324 -0.637
ITD H19A H H 0.000 -7.907 5.456 -1.235
ITD C18 C CH2 0.000 -6.050 4.390 -1.494
ITD H18 H H 0.000 -5.097 4.285 -0.972
ITD H18A H H 0.000 -5.874 4.790 -2.494
ITD C17 C CH2 0.000 -6.729 3.023 -1.600
ITD H17A H H 0.000 -6.085 2.340 -2.157
ITD H17 H H 0.000 -7.682 3.130 -2.124
ITD N3 N NH1 0.000 -7.567 -1.156 -0.087
ITD HN3 H H 0.000 -7.086 -1.985 0.230
ITD C10 C CH1 0.000 -8.866 -1.273 -0.756
ITD H10 H H 0.000 -9.497 -0.416 -0.481
ITD C15 C CH2 0.000 -8.659 -1.289 -2.272
ITD H15 H H 0.000 -8.031 -2.139 -2.544
ITD H15A H H 0.000 -8.171 -0.363 -2.582
ITD C14 C CH2 0.000 -10.016 -1.411 -2.970
ITD H14 H H 0.000 -9.868 -1.421 -4.052
ITD H14A H H 0.000 -10.643 -0.560 -2.697
ITD C13 C CH2 0.000 -10.698 -2.710 -2.534
ITD H13 H H 0.000 -10.070 -3.560 -2.808
ITD H13A H H 0.000 -11.666 -2.797 -3.033
ITD C12 C CH2 0.000 -10.905 -2.693 -1.017
ITD H12 H H 0.000 -11.392 -3.620 -0.707
ITD H12A H H 0.000 -11.534 -1.843 -0.746
ITD C11 C CH2 0.000 -9.549 -2.570 -0.320
ITD H11A H H 0.000 -8.922 -3.422 -0.591
ITD H11 H H 0.000 -9.697 -2.559 0.762
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
ITD C3 n/a C2 START
ITD H3 C3 . .
ITD H3A C3 . .
ITD H3B C3 . .
ITD C2 C3 C6 .
ITD C1 C2 H1 .
ITD H1B C1 . .
ITD H1A C1 . .
ITD H1 C1 . .
ITD C6 C2 N2 .
ITD H6 C6 . .
ITD H6A C6 . .
ITD N2 C6 C7 .
ITD C4 N2 N1 .
ITD N1 C4 . .
ITD C7 N2 C8 .
ITD C5 C7 S1 .
ITD H5 C5 . .
ITD S1 C5 . .
ITD C8 C7 S2 .
ITD H8 C8 . .
ITD H8A C8 . .
ITD S2 C8 C9 .
ITD C9 S2 N3 .
ITD N4 C9 C16 .
ITD C16 N4 C21 .
ITD H16 C16 . .
ITD C21 C16 C20 .
ITD H21 C21 . .
ITD H21A C21 . .
ITD C20 C21 C19 .
ITD H20 C20 . .
ITD H20A C20 . .
ITD C19 C20 C18 .
ITD H19 C19 . .
ITD H19A C19 . .
ITD C18 C19 C17 .
ITD H18 C18 . .
ITD H18A C18 . .
ITD C17 C18 H17 .
ITD H17A C17 . .
ITD H17 C17 . .
ITD N3 C9 C10 .
ITD HN3 N3 . .
ITD C10 N3 C15 .
ITD H10 C10 . .
ITD C15 C10 C14 .
ITD H15 C15 . .
ITD H15A C15 . .
ITD C14 C15 C13 .
ITD H14 C14 . .
ITD H14A C14 . .
ITD C13 C14 C12 .
ITD H13 C13 . .
ITD H13A C13 . .
ITD C12 C13 C11 .
ITD H12 C12 . .
ITD H12A C12 . .
ITD C11 C12 H11 .
ITD H11A C11 . .
ITD H11 C11 . END
ITD N1 C2 . ADD
ITD S1 C4 . ADD
ITD C10 C11 . ADD
ITD C16 C17 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ITD C1 C2 single 1.524 0.020
ITD N1 C2 single 1.455 0.020
ITD N1 C4 double 1.365 0.020
ITD S1 C5 single 1.745 0.020
ITD C6 C2 single 1.524 0.020
ITD C7 N2 single 1.337 0.020
ITD C9 S2 single 1.665 0.020
ITD C2 C3 single 1.524 0.020
ITD C10 N3 single 1.450 0.020
ITD S1 C4 single 1.745 0.020
ITD C4 N2 single 1.337 0.020
ITD N4 C9 double 1.260 0.020
ITD N2 C6 single 1.462 0.020
ITD C5 C7 double 1.387 0.020
ITD C8 C7 single 1.510 0.020
ITD S2 C8 single 1.762 0.020
ITD N3 C9 single 1.330 0.020
ITD C10 C11 single 1.524 0.020
ITD C11 C12 single 1.524 0.020
ITD C12 C13 single 1.524 0.020
ITD C13 C14 single 1.524 0.020
ITD C15 C10 single 1.524 0.020
ITD C14 C15 single 1.524 0.020
ITD C16 N4 single 1.455 0.020
ITD C16 C17 single 1.524 0.020
ITD C17 C18 single 1.524 0.020
ITD C18 C19 single 1.524 0.020
ITD C19 C20 single 1.524 0.020
ITD C20 C21 single 1.524 0.020
ITD C21 C16 single 1.524 0.020
ITD H1 C1 single 1.059 0.020
ITD H1A C1 single 1.059 0.020
ITD H1B C1 single 1.059 0.020
ITD H3 C3 single 1.059 0.020
ITD H3A C3 single 1.059 0.020
ITD H3B C3 single 1.059 0.020
ITD HN3 N3 single 1.010 0.020
ITD H5 C5 single 1.083 0.020
ITD H6 C6 single 1.092 0.020
ITD H6A C6 single 1.092 0.020
ITD H8 C8 single 1.092 0.020
ITD H8A C8 single 1.092 0.020
ITD H10 C10 single 1.099 0.020
ITD H11 C11 single 1.092 0.020
ITD H11A C11 single 1.092 0.020
ITD H12 C12 single 1.092 0.020
ITD H12A C12 single 1.092 0.020
ITD H13 C13 single 1.092 0.020
ITD H13A C13 single 1.092 0.020
ITD H14 C14 single 1.092 0.020
ITD H14A C14 single 1.092 0.020
ITD H15 C15 single 1.092 0.020
ITD H15A C15 single 1.092 0.020
ITD H16 C16 single 1.099 0.020
ITD H17 C17 single 1.092 0.020
ITD H17A C17 single 1.092 0.020
ITD H18 C18 single 1.092 0.020
ITD H18A C18 single 1.092 0.020
ITD H19 C19 single 1.092 0.020
ITD H19A C19 single 1.092 0.020
ITD H20 C20 single 1.092 0.020
ITD H20A C20 single 1.092 0.020
ITD H21 C21 single 1.092 0.020
ITD H21A C21 single 1.092 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ITD H3 C3 H3A 109.470 3.000
ITD H3 C3 H3B 109.470 3.000
ITD H3A C3 H3B 109.470 3.000
ITD H3 C3 C2 109.470 3.000
ITD H3A C3 C2 109.470 3.000
ITD H3B C3 C2 109.470 3.000
ITD C3 C2 C1 111.000 3.000
ITD C3 C2 C6 111.000 3.000
ITD C3 C2 N1 111.600 3.000
ITD C1 C2 C6 111.000 3.000
ITD C1 C2 N1 111.600 3.000
ITD C6 C2 N1 111.600 3.000
ITD C2 C1 H1B 109.470 3.000
ITD C2 C1 H1A 109.470 3.000
ITD C2 C1 H1 109.470 3.000
ITD H1B C1 H1A 109.470 3.000
ITD H1B C1 H1 109.470 3.000
ITD H1A C1 H1 109.470 3.000
ITD C2 C6 H6 109.470 3.000
ITD C2 C6 H6A 109.470 3.000
ITD C2 C6 N2 109.500 3.000
ITD H6 C6 H6A 107.900 3.000
ITD H6 C6 N2 109.500 3.000
ITD H6A C6 N2 109.500 3.000
ITD C6 N2 C4 126.000 3.000
ITD C6 N2 C7 126.000 3.000
ITD C4 N2 C7 108.000 3.000
ITD N2 C4 N1 108.000 3.000
ITD N2 C4 S1 108.000 3.000
ITD N1 C4 S1 108.000 3.000
ITD C4 N1 C2 120.000 3.000
ITD N2 C7 C5 108.000 3.000
ITD N2 C7 C8 126.000 3.000
ITD C5 C7 C8 126.000 3.000
ITD C7 C5 H5 126.000 3.000
ITD C7 C5 S1 108.000 3.000
ITD H5 C5 S1 108.000 3.000
ITD C5 S1 C4 94.466 3.000
ITD C7 C8 H8 109.470 3.000
ITD C7 C8 H8A 109.470 3.000
ITD C7 C8 S2 109.500 3.000
ITD H8 C8 H8A 107.900 3.000
ITD H8 C8 S2 109.500 3.000
ITD H8A C8 S2 109.500 3.000
ITD C8 S2 C9 100.016 3.000
ITD S2 C9 N4 120.000 3.000
ITD S2 C9 N3 120.000 3.000
ITD N4 C9 N3 120.000 3.000
ITD C9 N4 C16 121.000 3.000
ITD N4 C16 H16 109.470 3.000
ITD N4 C16 C21 105.000 3.000
ITD N4 C16 C17 105.000 3.000
ITD H16 C16 C21 108.340 3.000
ITD H16 C16 C17 108.340 3.000
ITD C21 C16 C17 109.470 3.000
ITD C16 C21 H21 109.470 3.000
ITD C16 C21 H21A 109.470 3.000
ITD C16 C21 C20 111.000 3.000
ITD H21 C21 H21A 107.900 3.000
ITD H21 C21 C20 109.470 3.000
ITD H21A C21 C20 109.470 3.000
ITD C21 C20 H20 109.470 3.000
ITD C21 C20 H20A 109.470 3.000
ITD C21 C20 C19 111.000 3.000
ITD H20 C20 H20A 107.900 3.000
ITD H20 C20 C19 109.470 3.000
ITD H20A C20 C19 109.470 3.000
ITD C20 C19 H19 109.470 3.000
ITD C20 C19 H19A 109.470 3.000
ITD C20 C19 C18 111.000 3.000
ITD H19 C19 H19A 107.900 3.000
ITD H19 C19 C18 109.470 3.000
ITD H19A C19 C18 109.470 3.000
ITD C19 C18 H18 109.470 3.000
ITD C19 C18 H18A 109.470 3.000
ITD C19 C18 C17 111.000 3.000
ITD H18 C18 H18A 107.900 3.000
ITD H18 C18 C17 109.470 3.000
ITD H18A C18 C17 109.470 3.000
ITD C18 C17 H17A 109.470 3.000
ITD C18 C17 H17 109.470 3.000
ITD C18 C17 C16 111.000 3.000
ITD H17A C17 H17 107.900 3.000
ITD H17A C17 C16 109.470 3.000
ITD H17 C17 C16 109.470 3.000
ITD C9 N3 HN3 120.000 3.000
ITD C9 N3 C10 121.500 3.000
ITD HN3 N3 C10 118.500 3.000
ITD N3 C10 H10 108.550 3.000
ITD N3 C10 C15 110.000 3.000
ITD N3 C10 C11 110.000 3.000
ITD H10 C10 C15 108.340 3.000
ITD H10 C10 C11 108.340 3.000
ITD C15 C10 C11 109.470 3.000
ITD C10 C15 H15 109.470 3.000
ITD C10 C15 H15A 109.470 3.000
ITD C10 C15 C14 111.000 3.000
ITD H15 C15 H15A 107.900 3.000
ITD H15 C15 C14 109.470 3.000
ITD H15A C15 C14 109.470 3.000
ITD C15 C14 H14 109.470 3.000
ITD C15 C14 H14A 109.470 3.000
ITD C15 C14 C13 111.000 3.000
ITD H14 C14 H14A 107.900 3.000
ITD H14 C14 C13 109.470 3.000
ITD H14A C14 C13 109.470 3.000
ITD C14 C13 H13 109.470 3.000
ITD C14 C13 H13A 109.470 3.000
ITD C14 C13 C12 111.000 3.000
ITD H13 C13 H13A 107.900 3.000
ITD H13 C13 C12 109.470 3.000
ITD H13A C13 C12 109.470 3.000
ITD C13 C12 H12 109.470 3.000
ITD C13 C12 H12A 109.470 3.000
ITD C13 C12 C11 111.000 3.000
ITD H12 C12 H12A 107.900 3.000
ITD H12 C12 C11 109.470 3.000
ITD H12A C12 C11 109.470 3.000
ITD C12 C11 H11A 109.470 3.000
ITD C12 C11 H11 109.470 3.000
ITD C12 C11 C10 111.000 3.000
ITD H11A C11 H11 107.900 3.000
ITD H11A C11 C10 109.470 3.000
ITD H11 C11 C10 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
ITD var_1 H3B C3 C2 C6 178.026 20.000 1
ITD var_2 C3 C2 C1 H1 -178.835 20.000 1
ITD var_3 C3 C2 C6 N2 -120.000 20.000 1
ITD var_4 C2 C6 N2 C7 180.000 20.000 1
ITD CONST_1 C6 N2 C4 N1 0.000 0.000 0
ITD var_5 N2 C4 N1 C2 0.000 20.000 1
ITD var_6 C4 N1 C2 C3 120.000 20.000 1
ITD CONST_2 C6 N2 C7 C8 0.000 0.000 0
ITD CONST_3 N2 C7 C5 S1 0.000 0.000 0
ITD CONST_4 C7 C5 S1 C4 0.000 0.000 0
ITD CONST_5 C5 S1 C4 N2 0.000 0.000 0
ITD var_7 N2 C7 C8 S2 -74.968 20.000 2
ITD var_8 C7 C8 S2 C9 -175.035 20.000 1
ITD var_9 C8 S2 C9 N3 -5.374 20.000 1
ITD CONST_6 S2 C9 N4 C16 0.000 0.000 0
ITD var_10 C9 N4 C16 C21 -125.038 20.000 3
ITD var_11 N4 C16 C17 C18 180.000 20.000 3
ITD var_12 N4 C16 C21 C20 180.000 20.000 3
ITD var_13 C16 C21 C20 C19 60.000 20.000 3
ITD var_14 C21 C20 C19 C18 -60.000 20.000 3
ITD var_15 C20 C19 C18 C17 60.000 20.000 3
ITD var_16 C19 C18 C17 C16 -60.000 20.000 3
ITD CONST_7 S2 C9 N3 C10 180.000 0.000 0
ITD var_17 C9 N3 C10 C15 84.997 20.000 3
ITD var_18 N3 C10 C11 C12 180.000 20.000 3
ITD var_19 N3 C10 C15 C14 180.000 20.000 3
ITD var_20 C10 C15 C14 C13 -60.000 20.000 3
ITD var_21 C15 C14 C13 C12 60.000 20.000 3
ITD var_22 C14 C13 C12 C11 -60.000 20.000 3
ITD var_23 C13 C12 C11 C10 60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
ITD chir_01 C2 C1 N1 C3 negativ
ITD chir_02 C10 N3 C11 C15 positiv
ITD chir_03 C16 N4 C17 C21 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ITD plan-1 N1 0.020
ITD plan-1 C2 0.020
ITD plan-1 C4 0.020
ITD plan-2 N2 0.020
ITD plan-2 C4 0.020
ITD plan-2 C6 0.020
ITD plan-2 C7 0.020
ITD plan-2 S1 0.020
ITD plan-2 C5 0.020
ITD plan-2 N1 0.020
ITD plan-2 H5 0.020
ITD plan-2 C8 0.020
ITD plan-3 N3 0.020
ITD plan-3 C9 0.020
ITD plan-3 C10 0.020
ITD plan-3 HN3 0.020
ITD plan-4 N4 0.020
ITD plan-4 C9 0.020
ITD plan-4 C16 0.020
ITD plan-4 S2 0.020
ITD plan-4 N3 0.020
ITD plan-4 HN3 0.020
# ------------------------------------------------------
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